N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide

C33H41N5O3S — CID 42772419

About N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide (PubChem CID 42772419) has the molecular formula C33H41N5O3S and a molecular weight of 587.79 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
• PubChem CID: 42772419
• Molecular Formula: C33H41N5O3S
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.29
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)Nc1ccc(SC)cc1
• InChI: InChI=1S/C33H41N5O3S/c1-36(2)28-14-10-25(11-15-28)23-37(20-18-26-22-34-31-9-6-5-8-30(26)31)32(39)24-38(19-7-21-41-3)33(40)35-27-12-16-29(42-4)17-13-27/h5-6,8-17,22,34H,7,18-21,23-24H2,1-4H3,(H,35,40)
• InChIKey: WGHHQWHHHHHCPC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide (CID 42772419) is N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)Nc1ccc(SC)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide?

The InChIKey is WGHHQWHHHHHCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3S/c1-36(2)28-14-10-25(11-15-28)23-37(20-18-26-22-34-31-9-6-5-8-30(26)31)32(39)24-38(19-7-21-41-3)33(40)35-27-12-16-29(42-4)17-13-27/h5-6,8-17,22,34H,7,18-21,23-24H2,1-4H3,(H,35,40).

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide?

N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide has a molecular weight of 587.79 g/mol, XLogP of 6.10, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 42772419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).